Molecule Details
| InChIKey | VIUJQQJJJZNKDP-UXMRNZNESA-N |
|---|---|
| Compound Name | (3S)-3-(2-(5-tert-butyl-3-(2,3-dihydrobenzo[b][1,4]dioxin-6-ylamino)-2-oxopyrazin-1(2H)-yl)butanamido)-4-oxo-7-phenylheptanoic acid |
| Canonical SMILES | CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(Nc2ccc3c(c2)OCCO3)c1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 6.64 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P42574 | CASP3 | Homo sapiens | Human | PF00656 | 7.5 | IC50 | ChEMBL;BindingDB |
| P55210 | CASP7 | Homo sapiens | Human | PF00656 | 6.5 | IC50 | ChEMBL;BindingDB |
| P29466 | CASP1 | Homo sapiens | Human | PF00619 PF00656 | 6.5 | IC50 | ChEMBL;BindingDB |
| Q14790 | CASP8 | Homo sapiens | Human | PF01335 PF00656 | 6.0 | IC50 | ChEMBL;BindingDB |